FMO DATABASE

FMODB ID: KR1G3

Calculation Name: 3JTO-B-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JTO

Chain ID: B

ChEMBL ID:

UniProt ID: P50734

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	92
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-638079.856874
FMO2-HF: Nuclear repulsion	602949.021044
FMO2-HF: Total energy	-35130.83583
FMO2-MP2: Total energy	-35235.170895

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:3:ACE )

Summations of interaction energy for fragment #1(B:3:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.267	0.781	-0.006	-0.419	-0.623	-0.001

Interaction energy analysis for fragmet #1(B:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	5	ASP	-1	-0.828	-0.894	3.816	-0.209	0.839	-0.006	-0.419	-0.623	-0.001
4	B	6	ILE	0	-0.066	-0.021	6.616	0.163	0.163	0.000	0.000	0.000	0.000
5	B	7	ILE	0	0.013	-0.005	9.931	0.162	0.162	0.000	0.000	0.000	0.000
6	B	8	TYR	0	-0.002	-0.010	13.243	0.006	0.006	0.000	0.000	0.000	0.000
7	B	9	GLN	0	0.022	0.018	16.650	0.037	0.037	0.000	0.000	0.000	0.000
8	B	10	PHE	0	-0.001	-0.005	18.391	-0.006	-0.006	0.000	0.000	0.000	0.000
9	B	11	HIS	0	0.058	0.040	23.320	0.011	0.011	0.000	0.000	0.000	0.000
10	B	12	SER	0	-0.042	-0.020	26.591	0.014	0.014	0.000	0.000	0.000	0.000
11	B	13	PHE	0	0.022	-0.005	24.130	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.913	-0.952	26.214	-0.075	-0.075	0.000	0.000	0.000	0.000
13	B	15	ASP	-1	-0.834	-0.916	24.394	-0.124	-0.124	0.000	0.000	0.000	0.000
14	B	16	ILE	0	-0.036	-0.024	20.798	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	17	ILE	0	-0.013	-0.001	22.798	0.000	0.000	0.000	0.000	0.000	0.000
16	B	18	GLN	0	-0.023	-0.012	25.139	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	19	LEU	0	0.020	0.016	17.891	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	20	SER	0	-0.022	-0.015	20.594	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	21	GLU	-1	-0.841	-0.906	21.357	-0.065	-0.065	0.000	0.000	0.000	0.000
20	B	22	SER	0	-0.068	-0.037	20.691	0.007	0.007	0.000	0.000	0.000	0.000
21	B	23	LEU	0	-0.014	-0.011	15.373	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	24	GLN	0	0.078	0.039	17.949	0.007	0.007	0.000	0.000	0.000	0.000
23	B	25	ARG	1	0.878	0.946	20.376	0.096	0.096	0.000	0.000	0.000	0.000
24	B	26	ILE	0	-0.063	-0.018	15.580	0.006	0.006	0.000	0.000	0.000	0.000
25	B	27	GLY	0	-0.020	-0.018	16.972	0.013	0.013	0.000	0.000	0.000	0.000
26	B	28	ILE	0	-0.043	-0.007	11.786	0.016	0.016	0.000	0.000	0.000	0.000
27	B	29	THR	0	0.056	-0.003	15.054	-0.003	-0.003	0.000	0.000	0.000	0.000
28	B	30	GLY	0	0.049	0.041	14.830	0.012	0.012	0.000	0.000	0.000	0.000
29	B	31	GLY	0	0.023	0.007	14.195	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	32	THR	0	-0.003	0.003	15.002	0.039	0.039	0.000	0.000	0.000	0.000
31	B	33	VAL	0	-0.003	0.003	16.685	-0.033	-0.033	0.000	0.000	0.000	0.000
32	B	34	TYR	0	0.006	-0.008	16.207	0.023	0.023	0.000	0.000	0.000	0.000
33	B	35	HIS	0	-0.015	0.000	20.913	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	36	TYR	0	-0.003	-0.024	22.428	0.006	0.006	0.000	0.000	0.000	0.000
35	B	37	ASP	-1	-0.886	-0.938	24.841	-0.113	-0.113	0.000	0.000	0.000	0.000
36	B	38	GLY	0	-0.045	-0.009	27.182	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	39	GLN	0	-0.066	-0.039	23.883	0.011	0.011	0.000	0.000	0.000	0.000
38	B	40	TYR	0	-0.012	-0.019	22.880	0.009	0.009	0.000	0.000	0.000	0.000
39	B	41	PHE	0	-0.014	-0.019	17.898	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	42	LEU	0	0.006	0.013	15.506	0.024	0.024	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.042	-0.020	12.306	-0.070	-0.070	0.000	0.000	0.000	0.000
42	B	44	LEU	0	0.009	-0.013	10.814	0.081	0.081	0.000	0.000	0.000	0.000
43	B	45	GLU	-1	-0.899	-0.946	7.501	-0.259	-0.259	0.000	0.000	0.000	0.000
44	B	46	ASP	-1	-0.894	-0.941	6.480	0.257	0.257	0.000	0.000	0.000	0.000
45	B	47	LEU	0	-0.007	-0.008	6.227	-0.064	-0.064	0.000	0.000	0.000	0.000
46	B	48	GLY	0	0.032	0.023	8.713	0.013	0.013	0.000	0.000	0.000	0.000
47	B	49	SER	0	-0.089	-0.052	8.639	0.031	0.031	0.000	0.000	0.000	0.000
48	B	50	HIS	1	0.831	0.925	10.499	0.095	0.095	0.000	0.000	0.000	0.000
49	B	51	THR	0	0.021	0.003	9.099	-0.034	-0.034	0.000	0.000	0.000	0.000
50	B	52	ALA	0	0.088	0.037	6.720	0.024	0.024	0.000	0.000	0.000	0.000
51	B	53	GLU	-1	-0.878	-0.949	8.833	-0.685	-0.685	0.000	0.000	0.000	0.000
52	B	54	GLY	0	-0.041	-0.015	12.059	0.067	0.067	0.000	0.000	0.000	0.000
53	B	55	VAL	0	0.022	0.008	11.055	0.051	0.051	0.000	0.000	0.000	0.000
54	B	56	VAL	0	-0.011	-0.012	11.075	0.031	0.031	0.000	0.000	0.000	0.000
55	B	57	ALA	0	-0.041	-0.017	13.689	0.051	0.051	0.000	0.000	0.000	0.000
56	B	58	VAL	0	0.042	0.023	16.146	0.028	0.028	0.000	0.000	0.000	0.000
57	B	59	LEU	0	-0.017	-0.012	13.229	0.019	0.019	0.000	0.000	0.000	0.000
58	B	60	ALA	0	-0.037	-0.022	17.472	0.024	0.024	0.000	0.000	0.000	0.000
59	B	61	GLU	-1	-1.001	-0.980	19.340	-0.138	-0.138	0.000	0.000	0.000	0.000
60	B	62	TYR	0	-0.004	0.001	20.959	0.022	0.022	0.000	0.000	0.000	0.000
61	B	63	GLY	0	0.019	-0.004	20.788	0.014	0.014	0.000	0.000	0.000	0.000
62	B	64	ASN	0	-0.120	-0.055	20.280	0.007	0.007	0.000	0.000	0.000	0.000
63	B	65	PRO	0	0.050	0.029	15.811	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	66	THR	0	-0.001	0.004	15.265	0.056	0.056	0.000	0.000	0.000	0.000
65	B	67	THR	0	0.014	-0.002	15.469	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	68	LEU	0	-0.062	-0.022	16.487	0.002	0.002	0.000	0.000	0.000	0.000
67	B	69	THR	0	0.022	0.016	13.805	-0.031	-0.031	0.000	0.000	0.000	0.000
68	B	70	ILE	0	0.122	0.038	11.153	0.026	0.026	0.000	0.000	0.000	0.000
69	B	71	TYR	0	0.000	-0.006	10.498	0.016	0.016	0.000	0.000	0.000	0.000
70	B	72	ARG	1	0.949	0.987	15.969	0.153	0.153	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.004	0.007	16.031	0.016	0.016	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.024	-0.004	14.604	0.005	0.005	0.000	0.000	0.000	0.000
73	B	75	GLU	-1	-0.971	-0.969	19.108	-0.033	-0.033	0.000	0.000	0.000	0.000
74	B	76	TYR	0	-0.066	-0.046	21.775	0.006	0.006	0.000	0.000	0.000	0.000
75	B	77	GLY	0	-0.019	-0.001	22.178	0.001	0.001	0.000	0.000	0.000	0.000
76	B	78	LYS	1	0.895	0.950	23.138	0.059	0.059	0.000	0.000	0.000	0.000
77	B	79	LEU	0	0.018	-0.002	19.554	-0.010	-0.010	0.000	0.000	0.000	0.000
78	B	80	ILE	0	-0.093	-0.040	22.377	0.012	0.012	0.000	0.000	0.000	0.000
79	B	81	MET	0	-0.025	-0.011	21.036	0.006	0.006	0.000	0.000	0.000	0.000
80	B	82	ASP	-1	-0.882	-0.946	18.373	-0.038	-0.038	0.000	0.000	0.000	0.000
81	B	83	GLY	0	0.080	0.040	15.913	0.016	0.016	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.045	-0.022	16.806	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	ALA	0	-0.003	-0.007	18.178	0.002	0.002	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.014	0.016	17.603	0.005	0.005	0.000	0.000	0.000	0.000
85	B	87	GLU	-1	-0.923	-0.955	20.117	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	THR	0	-0.037	-0.024	22.118	0.008	0.008	0.000	0.000	0.000	0.000
87	B	89	ILE	0	-0.049	-0.022	22.268	0.003	0.003	0.000	0.000	0.000	0.000
88	B	90	GLN	0	-0.019	-0.028	23.190	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	91	THR	0	-0.033	-0.003	25.722	0.008	0.008	0.000	0.000	0.000	0.000
90	B	92	HIS	0	-0.098	-0.038	27.873	0.000	0.000	0.000	0.000	0.000	0.000
91	B	93	PHE	0	-0.041	-0.046	28.683	-0.005	-0.005	0.000	0.000	0.000	0.000
92	B	94	NME	0	-0.033	0.008	30.746	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ACE )